Hi akshu,
at the pbe level 200Ry and PAO.Energyshift = 0.01 I got
that the total energy is -9270.2682, which corresponds to Ebind = 6.7 eV/C
Best Regards,
Pablo
----- Original Message -----
From: akshu hans
To: [email protected]
Sent: Wednesday, April 21, 2010 10:37 AM
Subject: [SIESTA-L] incorrect value of binding energy
I am trying to calculate the binding energy of a C60 molecule using
siesta but the result obtained(4.4 ev) is quite less as compared to the
experimental value (7.1 ev). Which parameters need to be changed to get more
accurate results. I have used GGA potential from siesta database, DZP basis
with energy shift 100mev, mesh cutoff 200 Ry
